MMsINC Database Search


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MMsINC code: MMs01435338

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(NC(=O)c2ncccc2)cc1

InChI:

InChI=1/C19H17N3O4S/c1-26-16-9-5-15(6-10-16)22-27(24,25)17-11-7-14(8-12-17)21-19(23)18-4-2-3-13-20-18/h2-13,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6617 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -3.96187	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.09245	Sterimol/B1: 2.54042	Sterimol/B2: 3.40778	Sterimol/B3: 4.60668
Sterimol/B4: 9.74012	Sterimol/L: 17.4213

Surface and Volume Properties
Accessible surface: 628.827	Positive charged surface: 382.101	Negative charged surface: 246.726	Volume: 341.125
Hydrophobic surface: 478.406	Hydrophilic surface: 150.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.